III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CCl3+ (Trichloromethyl cation)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000788 | -0.014842 | -0.037483 | -0.009563 | -0.035601 | -0.035601 | -0.037437 | -0.166459 | -0.166459 | -0.071213 | -0.021007 | -0.116041 | -0.126427 |
MP3=FULL | -0.032720 | -0.040189 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.033231 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ |